logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC00261799

 MMsINC code: MMs00847571
Type: Neutral
Formula: C18H13BrO2
SMILES:   Brc1ccc(Oc2ccccc2)cc1Oc1ccccc1
InChI:   InChI=1/C18H13BrO2/c19-17-12-11-16(20-14-7-3-1-4-8-14)13-18(17)21-15-9-5-2-6-10-15/h1-13H

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=87.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.204 g/mol  logS: -6.04069  SlogP: 6.0337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960909  Sterimol/B1: 3.32984  Sterimol/B2: 3.59078  Sterimol/B3: 3.71195
  Sterimol/B4: 7.56969  Sterimol/L: 14.9413 
 
 Surface and Volume Properties
  Accessible surface: 550.617  Positive charged surface: 260.048  Negative charged surface: 290.569  Volume: 289.25
  Hydrophobic surface: 550.617  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.